ChemSpider 2D Image | 1-[(1-Cyclohexyl-1H-tetrazol-5-yl)(2,4-dimethoxyphenyl)methyl]-4-methylpiperidine | C22H33N5O2

1-[(1-Cyclohexyl-1H-tetrazol-5-yl)(2,4-dimethoxyphenyl)methyl]-4-methylpiperidine

  • Molecular FormulaC22H33N5O2
  • Average mass399.530 Da
  • Monoisotopic mass399.263428 Da
  • ChemSpider ID2452710

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[(1-Cyclohexyl-1H-tetrazol-5-yl)(2,4-dimethoxyphenyl)methyl]-4-methylpiperidin [German] [ACD/IUPAC Name]
1-[(1-Cyclohexyl-1H-tetrazol-5-yl)(2,4-dimethoxyphenyl)methyl]-4-methylpiperidine [ACD/IUPAC Name]
1-[(1-Cyclohexyl-1H-tétrazol-5-yl)(2,4-diméthoxyphényl)méthyl]-4-méthylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[(1-cyclohexyl-1H-tetrazol-5-yl)(2,4-dimethoxyphenyl)methyl]-4-methyl- [ACD/Index Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 05346234 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 585.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.0±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 113.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 120.07
ACD/KOC (pH 5.5): 784.06
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 351.66
ACD/KOC (pH 7.4): 2296.37
Polar Surface Area: 65 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 318.6±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-010  (Modified Grain method)
    Subcooled liquid VP: 4.19E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.981
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.95 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.154E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -9.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6159
   Biowin2 (Non-Linear Model)     :   0.4035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9452  (months      )
   Biowin4 (Primary Survey Model) :   3.1375  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0477
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3759
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.59E-006 Pa (4.19E-008 mm Hg)
  Log Koa (Koawin est  ): 14.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  43.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.9979 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.843 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.301E+006
      Log Koc:  6.519 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.814 (BCF = 651)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.331E+008  hours   (9.714E+006 days)
    Half-Life from Model Lake : 2.543E+009  hours   (1.06E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000638        0.795        1000       
   Water     7.67            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.7             1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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